diff --git a/src/utils_trust_region/algo_trust.irp.f b/src/utils_trust_region/algo_trust.irp.f index bfb3a0ff..eac17275 100644 --- a/src/utils_trust_region/algo_trust.irp.f +++ b/src/utils_trust_region/algo_trust.irp.f @@ -137,9 +137,9 @@ subroutine trust_region_step_w_expected_e(n,H,W,e_val,v_grad,prev_criterion,rho, include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the step and the expected criterion/energy after the step - !END_DOC + END_DOC implicit none @@ -210,9 +210,9 @@ subroutine trust_region_is_step_cancelled(nb_iter,prev_criterion, criterion, cri include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute if the step should be cancelled - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/apply_mo_rotation.irp.f b/src/utils_trust_region/apply_mo_rotation.irp.f index a313769d..42aac5f7 100644 --- a/src/utils_trust_region/apply_mo_rotation.irp.f +++ b/src/utils_trust_region/apply_mo_rotation.irp.f @@ -25,9 +25,9 @@ subroutine apply_mo_rotation(R,prev_mos) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the new MOs knowing the rotation matrix - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/rotation_matrix.irp.f b/src/utils_trust_region/rotation_matrix.irp.f index 0cf47355..4738fd67 100644 --- a/src/utils_trust_region/rotation_matrix.irp.f +++ b/src/utils_trust_region/rotation_matrix.irp.f @@ -61,10 +61,10 @@ subroutine rotation_matrix(A,LDA,R,LDR,n,info,enforce_step_cancellation) implicit none - !BEGIN_DOC + BEGIN_DOC ! Rotation matrix to rotate the molecular orbitals. ! If the rotation is too large the transformation is not unitary and must be cancelled. - !END_DOC + END_DOC include 'pi.h' diff --git a/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f b/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f index 75d04352..bdd1f6ba 100644 --- a/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f +++ b/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f @@ -32,9 +32,9 @@ subroutine sub_to_full_rotation_matrix(m,tmp_list,tmp_R,R) - !BEGIN_DOC + BEGIN_DOC ! Compute the full rotation matrix from a smaller one - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_expected_e.irp.f b/src/utils_trust_region/trust_region_expected_e.irp.f index 1a18dfb3..b7d849d1 100644 --- a/src/utils_trust_region/trust_region_expected_e.irp.f +++ b/src/utils_trust_region/trust_region_expected_e.irp.f @@ -33,9 +33,9 @@ subroutine trust_region_expected_e(n,v_grad,H,x,prev_energy,e_model) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the expected criterion/energy after the application of the step x - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_optimal_lambda.irp.f b/src/utils_trust_region/trust_region_optimal_lambda.irp.f index 71f6381d..f007a860 100644 --- a/src/utils_trust_region/trust_region_optimal_lambda.irp.f +++ b/src/utils_trust_region/trust_region_optimal_lambda.irp.f @@ -153,9 +153,9 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Research the optimal lambda to constrain the step size in the trust region - !END_DOC + END_DOC implicit none @@ -508,9 +508,9 @@ function d1_norm_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -644,9 +644,9 @@ function d2_norm_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -792,9 +792,9 @@ function f_norm_trust_region_omp(n,e_val,tmp_wtg,lambda) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute ||x(lambda)||^2 - !END_DOC + END_DOC implicit none @@ -903,9 +903,9 @@ function d1_norm_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1000,9 +1000,9 @@ function d2_norm_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative with respect to lambda of (||x(lambda)||^2 - Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1102,9 +1102,9 @@ function f_norm_trust_region(n,e_val,tmp_wtg,lambda) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute ||x(lambda)||^2 - !END_DOC + END_DOC implicit none @@ -1184,9 +1184,9 @@ function d1_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1340,9 +1340,9 @@ function d2_norm_inverse_trust_region_omp(n,e_val,tmp_wtg,lambda,delta) use omp_lib include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1498,9 +1498,9 @@ function d1_norm_inverse_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the first derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none @@ -1592,9 +1592,9 @@ function d2_norm_inverse_trust_region(n,e_val,w,v_grad,lambda,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute the second derivative of (1/||x||^2 - 1/Delta^2)^2 - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_rho.irp.f b/src/utils_trust_region/trust_region_rho.irp.f index eb280ef0..45738736 100644 --- a/src/utils_trust_region/trust_region_rho.irp.f +++ b/src/utils_trust_region/trust_region_rho.irp.f @@ -47,9 +47,9 @@ subroutine trust_region_rho(prev_energy, energy,e_model,rho) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compute rho, the agreement between the predicted criterion/energy and the real one - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/trust_region_step.irp.f b/src/utils_trust_region/trust_region_step.irp.f index afa19dec..42aa6ed4 100644 --- a/src/utils_trust_region/trust_region_step.irp.f +++ b/src/utils_trust_region/trust_region_step.irp.f @@ -375,9 +375,9 @@ subroutine trust_region_step(n,nb_iter,v_grad,rho,e_val,w,x,delta) include 'pi.h' - !BEGIN_DOC + BEGIN_DOC ! Compuet the step in the trust region - !END_DOC + END_DOC implicit none diff --git a/src/utils_trust_region/vec_to_mat_v2.irp.f b/src/utils_trust_region/vec_to_mat_v2.irp.f index e184d3ba..9140b8d3 100644 --- a/src/utils_trust_region/vec_to_mat_v2.irp.f +++ b/src/utils_trust_region/vec_to_mat_v2.irp.f @@ -8,9 +8,9 @@ subroutine vec_to_mat_v2(n,m,v_x,m_x) - !BEGIN_DOC + BEGIN_DOC ! Vector to antisymmetric matrix - !END_DOC + END_DOC implicit none